Molecule

ID:34407

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₂
Molecular Mass
221.63972
Exact Mass
221.02435618
Charge
0
InChI
InChI=1S/C11H8ClNO2/c1-15-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9/h2-6H,1H3
InChIKey
TZKVCCWVZWZXKK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)nc2c1cccc2
Isomeric Smiles
c1(c2c(nc(c1)Cl)cccc2)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.958599
LogD (pH = 7.4)
2.9585993
Log P
2.9585993
Molar Refractivity
57.8707
Polarizability
23.295588
Polar Surface Area
39.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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